ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate

C9H16N2O3 — CID 155440095

IUPACethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate
SMILESC=C(CNC)NC(=O)CC(=O)OCC
InChIInChI=1S/C9H16N2O3/c1-4-14-9(13)5-8(12)11-7(2)6-10-3/h10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyTWRCCKZQYDHUKJ-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.21
Rot. Bonds6

About ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate

ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate (PubChem CID 155440095) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate
PubChem CID155440095
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate
SMILESC=C(CNC)NC(=O)CC(=O)OCC
InChIInChI=1S/C9H16N2O3/c1-4-14-9(13)5-8(12)11-7(2)6-10-3/h10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyTWRCCKZQYDHUKJ-UHFFFAOYSA-N
XLogP-0.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 3-oxo-3-[(2,2,2-trichloroacetyl)amino]propanoate
CID 12575227
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
CID 172843337
CID 172843337
ethyl 3-formamidobut-3-enoate
CID 174451318
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate (CID 155440095) is ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate is C=C(CNC)NC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate?
The InChIKey is TWRCCKZQYDHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-14-9(13)5-8(12)11-7(2)6-10-3/h10H,2,4-6H2,1,3H3,(H,11,12).
What are the key properties of ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate?
ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate has a molecular weight of 200.24 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(methylamino)prop-1-en-2-ylamino]-3-oxopropanoate is sourced from PubChem (CID 155440095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).